USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 323 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 30 THR OG1 : rot -87:sc= 2.27 USER MOD Set 1.2: A 32 THR OG1 : rot 103:sc= 1.22 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0982 USER MOD Single : A 6 GLN : amide:sc= 0.852 K(o=0.85,f=-0.22) USER MOD Single : A 7 SER OG : rot 180:sc= 0.202 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.059) USER MOD Single : A 28 HIS : no HD1:sc= 0.982 K(o=0.98,f=-6.2!) USER MOD Single : A 29 ASN : amide:sc= 1.21 K(o=1.2,f=-0.19) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.772 -11.830 -21.630 1.00 0.00 N ATOM 2 CA GLY A 1 -15.357 -10.469 -21.668 1.00 0.00 C ATOM 3 C GLY A 1 -15.778 -10.000 -20.295 1.00 0.00 C ATOM 4 O GLY A 1 -16.408 -10.751 -19.545 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.496 -12.116 -22.591 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.934 -11.831 -21.014 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.475 -12.500 -21.258 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.629 -9.772 -22.083 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.220 -10.463 -22.334 1.00 0.00 H new ATOM 10 N SER A 2 -15.422 -8.768 -19.957 1.00 0.00 N ATOM 11 CA SER A 2 -15.749 -8.205 -18.656 1.00 0.00 C ATOM 12 C SER A 2 -17.243 -7.905 -18.558 1.00 0.00 C ATOM 13 O SER A 2 -17.777 -7.105 -19.331 1.00 0.00 O ATOM 14 CB SER A 2 -14.934 -6.933 -18.421 1.00 0.00 C ATOM 15 OG SER A 2 -13.913 -6.802 -19.397 1.00 0.00 O ATOM 0 H SER A 2 -14.904 -8.138 -20.570 1.00 0.00 H new ATOM 0 HA SER A 2 -15.498 -8.935 -17.886 1.00 0.00 H new ATOM 0 HB2 SER A 2 -15.590 -6.063 -18.456 1.00 0.00 H new ATOM 0 HB3 SER A 2 -14.491 -6.958 -17.426 1.00 0.00 H new ATOM 0 HG SER A 2 -13.404 -5.981 -19.230 1.00 0.00 H new ATOM 21 N PRO A 3 -17.938 -8.554 -17.611 1.00 0.00 N ATOM 22 CA PRO A 3 -19.374 -8.360 -17.403 1.00 0.00 C ATOM 23 C PRO A 3 -19.675 -7.088 -16.609 1.00 0.00 C ATOM 24 O PRO A 3 -20.327 -7.132 -15.560 1.00 0.00 O ATOM 25 CB PRO A 3 -19.771 -9.598 -16.601 1.00 0.00 C ATOM 26 CG PRO A 3 -18.551 -9.945 -15.820 1.00 0.00 C ATOM 27 CD PRO A 3 -17.372 -9.536 -16.665 1.00 0.00 C ATOM 0 HA PRO A 3 -19.919 -8.244 -18.340 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -20.617 -9.391 -15.945 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -20.069 -10.417 -17.256 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -18.542 -9.424 -14.863 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -18.520 -11.013 -15.602 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -16.579 -9.097 -16.059 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -16.939 -10.389 -17.186 1.00 0.00 H new ATOM 35 N GLY A 4 -19.183 -5.962 -17.111 1.00 0.00 N ATOM 36 CA GLY A 4 -19.389 -4.691 -16.447 1.00 0.00 C ATOM 37 C GLY A 4 -18.598 -4.586 -15.158 1.00 0.00 C ATOM 38 O GLY A 4 -17.435 -4.187 -15.163 1.00 0.00 O ATOM 0 H GLY A 4 -18.641 -5.908 -17.973 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -19.099 -3.881 -17.117 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -20.450 -4.562 -16.232 1.00 0.00 H new ATOM 42 N ILE A 5 -19.227 -4.966 -14.055 1.00 0.00 N ATOM 43 CA ILE A 5 -18.580 -4.917 -12.752 1.00 0.00 C ATOM 44 C ILE A 5 -17.713 -6.153 -12.529 1.00 0.00 C ATOM 45 O ILE A 5 -18.150 -7.143 -11.941 1.00 0.00 O ATOM 46 CB ILE A 5 -19.597 -4.783 -11.594 1.00 0.00 C ATOM 47 CG1 ILE A 5 -20.953 -5.416 -11.966 1.00 0.00 C ATOM 48 CG2 ILE A 5 -19.752 -3.319 -11.207 1.00 0.00 C ATOM 49 CD1 ILE A 5 -21.991 -4.443 -12.499 1.00 0.00 C ATOM 0 H ILE A 5 -20.186 -5.312 -14.037 1.00 0.00 H new ATOM 0 HA ILE A 5 -17.952 -4.026 -12.751 1.00 0.00 H new ATOM 0 HB ILE A 5 -19.217 -5.329 -10.730 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -20.783 -6.189 -12.716 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -21.360 -5.911 -11.084 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -20.470 -3.232 -10.391 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -18.788 -2.923 -10.886 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -20.109 -2.751 -12.066 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -22.909 -4.982 -12.732 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -22.198 -3.683 -11.746 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -21.612 -3.965 -13.402 1.00 0.00 H new ATOM 61 N GLN A 6 -16.491 -6.097 -13.033 1.00 0.00 N ATOM 62 CA GLN A 6 -15.532 -7.170 -12.848 1.00 0.00 C ATOM 63 C GLN A 6 -14.594 -6.815 -11.701 1.00 0.00 C ATOM 64 O GLN A 6 -14.364 -5.637 -11.429 1.00 0.00 O ATOM 65 CB GLN A 6 -14.746 -7.390 -14.145 1.00 0.00 C ATOM 66 CG GLN A 6 -13.587 -8.360 -14.007 1.00 0.00 C ATOM 67 CD GLN A 6 -12.382 -7.952 -14.831 1.00 0.00 C ATOM 68 OE1 GLN A 6 -12.415 -7.983 -16.062 1.00 0.00 O ATOM 69 NE2 GLN A 6 -11.306 -7.571 -14.158 1.00 0.00 N ATOM 0 H GLN A 6 -16.139 -5.311 -13.579 1.00 0.00 H new ATOM 0 HA GLN A 6 -16.054 -8.095 -12.601 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -15.427 -7.760 -14.912 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -14.364 -6.430 -14.494 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -13.299 -8.428 -12.958 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -13.912 -9.354 -14.314 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -11.320 -7.559 -13.138 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -10.464 -7.289 -14.660 1.00 0.00 H new ATOM 78 N SER A 7 -14.089 -7.828 -11.014 1.00 0.00 N ATOM 79 CA SER A 7 -13.102 -7.624 -9.972 1.00 0.00 C ATOM 80 C SER A 7 -11.836 -7.013 -10.565 1.00 0.00 C ATOM 81 O SER A 7 -11.078 -7.691 -11.266 1.00 0.00 O ATOM 82 CB SER A 7 -12.783 -8.956 -9.295 1.00 0.00 C ATOM 83 OG SER A 7 -13.397 -10.032 -9.990 1.00 0.00 O ATOM 0 H SER A 7 -14.350 -8.803 -11.162 1.00 0.00 H new ATOM 0 HA SER A 7 -13.503 -6.937 -9.227 1.00 0.00 H new ATOM 0 HB2 SER A 7 -11.704 -9.105 -9.265 1.00 0.00 H new ATOM 0 HB3 SER A 7 -13.131 -8.937 -8.262 1.00 0.00 H new ATOM 0 HG SER A 7 -13.180 -10.877 -9.543 1.00 0.00 H new ATOM 89 N PHE A 8 -11.645 -5.724 -10.313 1.00 0.00 N ATOM 90 CA PHE A 8 -10.489 -4.998 -10.822 1.00 0.00 C ATOM 91 C PHE A 8 -9.208 -5.594 -10.261 1.00 0.00 C ATOM 92 O PHE A 8 -8.344 -6.051 -11.008 1.00 0.00 O ATOM 93 CB PHE A 8 -10.591 -3.511 -10.463 1.00 0.00 C ATOM 94 CG PHE A 8 -11.969 -2.937 -10.664 1.00 0.00 C ATOM 95 CD1 PHE A 8 -12.459 -2.705 -11.942 1.00 0.00 C ATOM 96 CD2 PHE A 8 -12.773 -2.632 -9.578 1.00 0.00 C ATOM 97 CE1 PHE A 8 -13.726 -2.186 -12.131 1.00 0.00 C ATOM 98 CE2 PHE A 8 -14.044 -2.113 -9.761 1.00 0.00 C ATOM 99 CZ PHE A 8 -14.519 -1.888 -11.038 1.00 0.00 C ATOM 0 H PHE A 8 -12.282 -5.156 -9.754 1.00 0.00 H new ATOM 0 HA PHE A 8 -10.469 -5.089 -11.908 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -10.298 -3.376 -9.422 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -9.880 -2.949 -11.069 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -11.843 -2.933 -12.799 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -12.404 -2.801 -8.577 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -14.096 -2.013 -13.131 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -14.663 -1.885 -8.906 1.00 0.00 H new ATOM 0 HZ PHE A 8 -15.508 -1.480 -11.183 1.00 0.00 H new ATOM 109 N LEU A 9 -9.098 -5.601 -8.940 1.00 0.00 N ATOM 110 CA LEU A 9 -7.973 -6.235 -8.276 1.00 0.00 C ATOM 111 C LEU A 9 -8.322 -7.683 -7.950 1.00 0.00 C ATOM 112 O LEU A 9 -9.473 -8.099 -8.102 1.00 0.00 O ATOM 113 CB LEU A 9 -7.599 -5.488 -6.989 1.00 0.00 C ATOM 114 CG LEU A 9 -7.623 -3.968 -7.076 1.00 0.00 C ATOM 115 CD1 LEU A 9 -8.392 -3.387 -5.906 1.00 0.00 C ATOM 116 CD2 LEU A 9 -6.209 -3.424 -7.093 1.00 0.00 C ATOM 0 H LEU A 9 -9.776 -5.174 -8.309 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.115 -6.205 -8.948 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.282 -5.799 -6.199 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.599 -5.800 -6.687 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.122 -3.679 -8.001 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.401 -2.300 -5.981 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -9.416 -3.761 -5.922 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -7.913 -3.682 -4.973 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.238 -2.336 -7.155 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.694 -3.721 -6.180 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.676 -3.823 -7.956 1.00 0.00 H new ATOM 128 N PRO A 10 -7.338 -8.472 -7.503 1.00 0.00 N ATOM 129 CA PRO A 10 -7.559 -9.863 -7.116 1.00 0.00 C ATOM 130 C PRO A 10 -8.365 -9.957 -5.822 1.00 0.00 C ATOM 131 O PRO A 10 -8.288 -9.064 -4.973 1.00 0.00 O ATOM 132 CB PRO A 10 -6.137 -10.419 -6.916 1.00 0.00 C ATOM 133 CG PRO A 10 -5.221 -9.389 -7.493 1.00 0.00 C ATOM 134 CD PRO A 10 -5.935 -8.082 -7.326 1.00 0.00 C ATOM 0 HA PRO A 10 -8.131 -10.417 -7.861 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -5.925 -10.585 -5.860 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -6.016 -11.378 -7.420 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -4.262 -9.382 -6.975 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -5.014 -9.592 -8.544 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -5.755 -7.642 -6.345 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -5.620 -7.348 -8.067 1.00 0.00 H new ATOM 142 N PRO A 11 -9.162 -11.027 -5.665 1.00 0.00 N ATOM 143 CA PRO A 11 -9.992 -11.236 -4.472 1.00 0.00 C ATOM 144 C PRO A 11 -9.189 -11.115 -3.181 1.00 0.00 C ATOM 145 O PRO A 11 -8.293 -11.920 -2.912 1.00 0.00 O ATOM 146 CB PRO A 11 -10.520 -12.659 -4.651 1.00 0.00 C ATOM 147 CG PRO A 11 -10.498 -12.888 -6.122 1.00 0.00 C ATOM 148 CD PRO A 11 -9.316 -12.121 -6.642 1.00 0.00 C ATOM 0 HA PRO A 11 -10.779 -10.487 -4.384 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -9.894 -13.382 -4.128 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -11.528 -12.761 -4.249 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -10.405 -13.950 -6.350 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -11.422 -12.542 -6.585 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -8.423 -12.744 -6.692 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -9.495 -11.740 -7.647 1.00 0.00 H new ATOM 156 N GLY A 12 -9.502 -10.094 -2.398 1.00 0.00 N ATOM 157 CA GLY A 12 -8.807 -9.882 -1.146 1.00 0.00 C ATOM 158 C GLY A 12 -8.239 -8.483 -1.026 1.00 0.00 C ATOM 159 O GLY A 12 -8.012 -7.996 0.081 1.00 0.00 O ATOM 0 H GLY A 12 -10.226 -9.407 -2.608 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -9.493 -10.064 -0.318 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.999 -10.608 -1.056 1.00 0.00 H new ATOM 163 N TRP A 13 -8.007 -7.834 -2.157 1.00 0.00 N ATOM 164 CA TRP A 13 -7.450 -6.487 -2.158 1.00 0.00 C ATOM 165 C TRP A 13 -8.513 -5.454 -1.843 1.00 0.00 C ATOM 166 O TRP A 13 -9.555 -5.396 -2.498 1.00 0.00 O ATOM 167 CB TRP A 13 -6.802 -6.173 -3.500 1.00 0.00 C ATOM 168 CG TRP A 13 -5.491 -6.860 -3.668 1.00 0.00 C ATOM 169 CD1 TRP A 13 -5.289 -8.117 -4.151 1.00 0.00 C ATOM 170 CD2 TRP A 13 -4.199 -6.342 -3.333 1.00 0.00 C ATOM 171 NE1 TRP A 13 -3.955 -8.414 -4.144 1.00 0.00 N ATOM 172 CE2 TRP A 13 -3.262 -7.343 -3.642 1.00 0.00 C ATOM 173 CE3 TRP A 13 -3.738 -5.131 -2.802 1.00 0.00 C ATOM 174 CZ2 TRP A 13 -1.896 -7.172 -3.443 1.00 0.00 C ATOM 175 CZ3 TRP A 13 -2.378 -4.965 -2.603 1.00 0.00 C ATOM 176 CH2 TRP A 13 -1.472 -5.982 -2.920 1.00 0.00 C ATOM 0 H TRP A 13 -8.195 -8.216 -3.084 1.00 0.00 H new ATOM 0 HA TRP A 13 -6.688 -6.445 -1.379 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -7.473 -6.474 -4.304 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -6.660 -5.096 -3.589 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -6.069 -8.782 -4.490 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.542 -9.291 -4.461 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -4.431 -4.341 -2.552 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.194 -7.953 -3.693 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -2.011 -4.034 -2.196 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -0.417 -5.824 -2.748 1.00 0.00 H new ATOM 187 N GLU A 14 -8.249 -4.651 -0.832 1.00 0.00 N ATOM 188 CA GLU A 14 -9.160 -3.598 -0.436 1.00 0.00 C ATOM 189 C GLU A 14 -8.456 -2.248 -0.489 1.00 0.00 C ATOM 190 O GLU A 14 -7.587 -1.958 0.335 1.00 0.00 O ATOM 191 CB GLU A 14 -9.693 -3.867 0.972 1.00 0.00 C ATOM 192 CG GLU A 14 -11.009 -3.170 1.260 1.00 0.00 C ATOM 193 CD GLU A 14 -11.348 -3.129 2.736 1.00 0.00 C ATOM 194 OE1 GLU A 14 -10.932 -4.041 3.477 1.00 0.00 O ATOM 195 OE2 GLU A 14 -12.041 -2.182 3.161 1.00 0.00 O ATOM 0 H GLU A 14 -7.403 -4.710 -0.266 1.00 0.00 H new ATOM 0 HA GLU A 14 -10.001 -3.579 -1.129 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -9.822 -4.941 1.105 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -8.951 -3.543 1.702 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -10.966 -2.151 0.875 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -11.809 -3.680 0.723 1.00 0.00 H new ATOM 202 N MET A 15 -8.808 -1.435 -1.471 1.00 0.00 N ATOM 203 CA MET A 15 -8.230 -0.107 -1.582 1.00 0.00 C ATOM 204 C MET A 15 -8.941 0.856 -0.640 1.00 0.00 C ATOM 205 O MET A 15 -10.169 0.969 -0.643 1.00 0.00 O ATOM 206 CB MET A 15 -8.280 0.415 -3.026 1.00 0.00 C ATOM 207 CG MET A 15 -9.681 0.544 -3.600 1.00 0.00 C ATOM 208 SD MET A 15 -9.905 2.056 -4.555 1.00 0.00 S ATOM 209 CE MET A 15 -11.148 2.886 -3.566 1.00 0.00 C ATOM 0 H MET A 15 -9.485 -1.669 -2.197 1.00 0.00 H new ATOM 0 HA MET A 15 -7.181 -0.175 -1.295 1.00 0.00 H new ATOM 0 HB2 MET A 15 -7.794 1.390 -3.064 1.00 0.00 H new ATOM 0 HB3 MET A 15 -7.701 -0.255 -3.662 1.00 0.00 H new ATOM 0 HG2 MET A 15 -9.889 -0.317 -4.236 1.00 0.00 H new ATOM 0 HG3 MET A 15 -10.406 0.522 -2.786 1.00 0.00 H new ATOM 0 HE1 MET A 15 -11.398 3.843 -4.024 1.00 0.00 H new ATOM 0 HE2 MET A 15 -12.042 2.266 -3.510 1.00 0.00 H new ATOM 0 HE3 MET A 15 -10.760 3.055 -2.561 1.00 0.00 H new ATOM 219 N ARG A 16 -8.162 1.517 0.189 1.00 0.00 N ATOM 220 CA ARG A 16 -8.688 2.497 1.117 1.00 0.00 C ATOM 221 C ARG A 16 -7.967 3.812 0.907 1.00 0.00 C ATOM 222 O ARG A 16 -6.774 3.826 0.623 1.00 0.00 O ATOM 223 CB ARG A 16 -8.509 2.018 2.558 1.00 0.00 C ATOM 224 CG ARG A 16 -9.155 0.671 2.832 1.00 0.00 C ATOM 225 CD ARG A 16 -9.181 0.361 4.314 1.00 0.00 C ATOM 226 NE ARG A 16 -10.206 -0.623 4.645 1.00 0.00 N ATOM 227 CZ ARG A 16 -10.508 -1.013 5.880 1.00 0.00 C ATOM 228 NH1 ARG A 16 -9.882 -0.486 6.926 1.00 0.00 N ATOM 229 NH2 ARG A 16 -11.443 -1.928 6.064 1.00 0.00 N ATOM 0 H ARG A 16 -7.151 1.392 0.240 1.00 0.00 H new ATOM 0 HA ARG A 16 -9.754 2.632 0.935 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.444 1.954 2.782 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -8.933 2.760 3.235 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -10.172 0.667 2.440 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -8.608 -0.110 2.305 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -8.205 -0.013 4.624 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -9.364 1.278 4.874 1.00 0.00 H new ATOM 0 HE ARG A 16 -10.728 -1.041 3.875 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -9.163 0.224 6.786 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -10.120 -0.791 7.870 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -11.928 -2.330 5.262 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -11.680 -2.232 7.008 1.00 0.00 H new ATOM 243 N ILE A 17 -8.678 4.911 1.026 1.00 0.00 N ATOM 244 CA ILE A 17 -8.065 6.213 0.823 1.00 0.00 C ATOM 245 C ILE A 17 -7.588 6.784 2.148 1.00 0.00 C ATOM 246 O ILE A 17 -8.378 6.977 3.074 1.00 0.00 O ATOM 247 CB ILE A 17 -9.018 7.222 0.146 1.00 0.00 C ATOM 248 CG1 ILE A 17 -10.032 6.501 -0.754 1.00 0.00 C ATOM 249 CG2 ILE A 17 -8.216 8.246 -0.649 1.00 0.00 C ATOM 250 CD1 ILE A 17 -9.456 6.000 -2.066 1.00 0.00 C ATOM 0 H ILE A 17 -9.671 4.935 1.260 1.00 0.00 H new ATOM 0 HA ILE A 17 -7.219 6.057 0.154 1.00 0.00 H new ATOM 0 HB ILE A 17 -9.578 7.745 0.922 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -10.449 5.655 -0.207 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -10.857 7.180 -0.969 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -8.897 8.953 -1.123 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -7.545 8.782 0.022 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -7.632 7.736 -1.415 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -10.238 5.504 -2.641 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -9.065 6.842 -2.637 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -8.651 5.294 -1.864 1.00 0.00 H new ATOM 262 N ALA A 18 -6.291 7.024 2.239 1.00 0.00 N ATOM 263 CA ALA A 18 -5.703 7.602 3.435 1.00 0.00 C ATOM 264 C ALA A 18 -5.896 9.112 3.435 1.00 0.00 C ATOM 265 O ALA A 18 -6.071 9.710 2.372 1.00 0.00 O ATOM 266 CB ALA A 18 -4.225 7.248 3.506 1.00 0.00 C ATOM 0 H ALA A 18 -5.622 6.826 1.495 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.201 7.193 4.314 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.789 7.684 4.405 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.111 6.164 3.537 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.714 7.642 2.627 1.00 0.00 H new ATOM 272 N PRO A 19 -5.862 9.753 4.621 1.00 0.00 N ATOM 273 CA PRO A 19 -6.017 11.213 4.749 1.00 0.00 C ATOM 274 C PRO A 19 -5.008 11.981 3.900 1.00 0.00 C ATOM 275 O PRO A 19 -5.206 13.157 3.585 1.00 0.00 O ATOM 276 CB PRO A 19 -5.768 11.477 6.236 1.00 0.00 C ATOM 277 CG PRO A 19 -6.078 10.185 6.910 1.00 0.00 C ATOM 278 CD PRO A 19 -5.694 9.105 5.937 1.00 0.00 C ATOM 0 HA PRO A 19 -6.996 11.545 4.403 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -4.737 11.780 6.417 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -6.405 12.280 6.607 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -5.520 10.087 7.841 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -7.136 10.122 7.165 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -4.668 8.771 6.092 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -6.333 8.228 6.037 1.00 0.00 H new ATOM 286 N ASN A 20 -3.929 11.302 3.531 1.00 0.00 N ATOM 287 CA ASN A 20 -2.900 11.877 2.672 1.00 0.00 C ATOM 288 C ASN A 20 -3.439 12.147 1.270 1.00 0.00 C ATOM 289 O ASN A 20 -2.861 12.924 0.513 1.00 0.00 O ATOM 290 CB ASN A 20 -1.703 10.929 2.578 1.00 0.00 C ATOM 291 CG ASN A 20 -0.408 11.557 3.054 1.00 0.00 C ATOM 292 OD1 ASN A 20 -0.054 12.664 2.646 1.00 0.00 O ATOM 293 ND2 ASN A 20 0.314 10.855 3.914 1.00 0.00 N ATOM 0 H ASN A 20 -3.742 10.341 3.817 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.588 12.823 3.114 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.906 10.037 3.170 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.584 10.605 1.544 1.00 0.00 H new ATOM 0 HD21 ASN A 20 1.197 11.228 4.262 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.013 9.942 4.228 1.00 0.00 H new ATOM 300 N GLY A 21 -4.548 11.500 0.929 1.00 0.00 N ATOM 301 CA GLY A 21 -5.105 11.626 -0.402 1.00 0.00 C ATOM 302 C GLY A 21 -4.593 10.538 -1.317 1.00 0.00 C ATOM 303 O GLY A 21 -4.770 10.595 -2.534 1.00 0.00 O ATOM 0 H GLY A 21 -5.072 10.888 1.555 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -6.193 11.578 -0.349 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.849 12.602 -0.815 1.00 0.00 H new ATOM 307 N ARG A 22 -3.939 9.548 -0.721 1.00 0.00 N ATOM 308 CA ARG A 22 -3.397 8.428 -1.473 1.00 0.00 C ATOM 309 C ARG A 22 -4.200 7.162 -1.210 1.00 0.00 C ATOM 310 O ARG A 22 -4.306 6.715 -0.065 1.00 0.00 O ATOM 311 CB ARG A 22 -1.932 8.175 -1.110 1.00 0.00 C ATOM 312 CG ARG A 22 -1.156 9.426 -0.744 1.00 0.00 C ATOM 313 CD ARG A 22 -0.470 10.020 -1.963 1.00 0.00 C ATOM 314 NE ARG A 22 0.981 9.851 -1.907 1.00 0.00 N ATOM 315 CZ ARG A 22 1.831 10.807 -1.536 1.00 0.00 C ATOM 316 NH1 ARG A 22 1.386 12.027 -1.243 1.00 0.00 N ATOM 317 NH2 ARG A 22 3.127 10.544 -1.471 1.00 0.00 N ATOM 0 H ARG A 22 -3.772 9.500 0.284 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.462 8.686 -2.530 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.892 7.479 -0.272 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.440 7.689 -1.952 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.831 10.162 -0.308 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.412 9.187 0.016 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.856 9.545 -2.865 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.710 11.081 -2.034 1.00 0.00 H new ATOM 0 HE ARG A 22 1.367 8.944 -2.169 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.389 12.234 -1.302 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.042 12.755 -0.959 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.471 9.612 -1.705 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.782 11.273 -1.187 1.00 0.00 H new ATOM 331 N PRO A 23 -4.822 6.604 -2.253 1.00 0.00 N ATOM 332 CA PRO A 23 -5.401 5.261 -2.194 1.00 0.00 C ATOM 333 C PRO A 23 -4.345 4.218 -1.870 1.00 0.00 C ATOM 334 O PRO A 23 -3.366 4.061 -2.603 1.00 0.00 O ATOM 335 CB PRO A 23 -5.936 5.035 -3.610 1.00 0.00 C ATOM 336 CG PRO A 23 -6.152 6.405 -4.150 1.00 0.00 C ATOM 337 CD PRO A 23 -5.061 7.249 -3.555 1.00 0.00 C ATOM 0 HA PRO A 23 -6.164 5.175 -1.420 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.225 4.476 -4.218 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -6.864 4.463 -3.597 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.102 6.410 -5.239 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -7.136 6.785 -3.874 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -4.166 7.249 -4.177 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -5.370 8.288 -3.441 1.00 0.00 H new ATOM 345 N PHE A 24 -4.533 3.516 -0.775 1.00 0.00 N ATOM 346 CA PHE A 24 -3.622 2.459 -0.407 1.00 0.00 C ATOM 347 C PHE A 24 -4.357 1.134 -0.436 1.00 0.00 C ATOM 348 O PHE A 24 -5.490 1.016 0.035 1.00 0.00 O ATOM 349 CB PHE A 24 -2.956 2.726 0.958 1.00 0.00 C ATOM 350 CG PHE A 24 -3.833 2.524 2.165 1.00 0.00 C ATOM 351 CD1 PHE A 24 -3.964 1.274 2.756 1.00 0.00 C ATOM 352 CD2 PHE A 24 -4.514 3.593 2.718 1.00 0.00 C ATOM 353 CE1 PHE A 24 -4.757 1.101 3.873 1.00 0.00 C ATOM 354 CE2 PHE A 24 -5.309 3.427 3.833 1.00 0.00 C ATOM 355 CZ PHE A 24 -5.434 2.178 4.412 1.00 0.00 C ATOM 0 H PHE A 24 -5.307 3.658 -0.126 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.809 2.422 -1.133 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -2.087 2.075 1.051 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -2.588 3.752 0.967 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -3.440 0.428 2.337 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -4.422 4.572 2.271 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -4.848 0.124 4.325 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -5.833 4.272 4.253 1.00 0.00 H new ATOM 0 HZ PHE A 24 -6.059 2.045 5.283 1.00 0.00 H new ATOM 365 N PHE A 25 -3.722 0.150 -1.025 1.00 0.00 N ATOM 366 CA PHE A 25 -4.336 -1.136 -1.231 1.00 0.00 C ATOM 367 C PHE A 25 -3.885 -2.101 -0.165 1.00 0.00 C ATOM 368 O PHE A 25 -2.705 -2.455 -0.076 1.00 0.00 O ATOM 369 CB PHE A 25 -4.008 -1.666 -2.630 1.00 0.00 C ATOM 370 CG PHE A 25 -4.432 -0.740 -3.735 1.00 0.00 C ATOM 371 CD1 PHE A 25 -3.735 0.433 -3.982 1.00 0.00 C ATOM 372 CD2 PHE A 25 -5.528 -1.040 -4.523 1.00 0.00 C ATOM 373 CE1 PHE A 25 -4.126 1.287 -4.992 1.00 0.00 C ATOM 374 CE2 PHE A 25 -5.921 -0.190 -5.538 1.00 0.00 C ATOM 375 CZ PHE A 25 -5.220 0.975 -5.771 1.00 0.00 C ATOM 0 H PHE A 25 -2.766 0.219 -1.374 1.00 0.00 H new ATOM 0 HA PHE A 25 -5.418 -1.029 -1.158 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -2.934 -1.838 -2.702 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -4.495 -2.631 -2.768 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -2.876 0.681 -3.376 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -6.083 -1.949 -4.343 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -3.576 2.199 -5.172 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -6.777 -0.437 -6.149 1.00 0.00 H new ATOM 0 HZ PHE A 25 -5.528 1.642 -6.563 1.00 0.00 H new ATOM 385 N ILE A 26 -4.825 -2.494 0.666 1.00 0.00 N ATOM 386 CA ILE A 26 -4.543 -3.429 1.717 1.00 0.00 C ATOM 387 C ILE A 26 -5.003 -4.823 1.298 1.00 0.00 C ATOM 388 O ILE A 26 -6.187 -5.069 1.052 1.00 0.00 O ATOM 389 CB ILE A 26 -5.162 -2.964 3.068 1.00 0.00 C ATOM 390 CG1 ILE A 26 -4.478 -3.680 4.234 1.00 0.00 C ATOM 391 CG2 ILE A 26 -6.676 -3.123 3.117 1.00 0.00 C ATOM 392 CD1 ILE A 26 -5.104 -5.007 4.612 1.00 0.00 C ATOM 0 H ILE A 26 -5.793 -2.175 0.629 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.467 -3.474 1.885 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.978 -1.893 3.158 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -3.432 -3.846 3.978 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.493 -3.025 5.105 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -7.047 -2.782 4.084 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -7.130 -2.529 2.324 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -6.936 -4.172 2.979 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.555 -5.443 5.447 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.143 -4.850 4.903 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -5.065 -5.684 3.759 1.00 0.00 H new ATOM 404 N ASP A 27 -4.038 -5.715 1.149 1.00 0.00 N ATOM 405 CA ASP A 27 -4.317 -7.074 0.719 1.00 0.00 C ATOM 406 C ASP A 27 -4.708 -7.926 1.912 1.00 0.00 C ATOM 407 O ASP A 27 -3.976 -7.998 2.896 1.00 0.00 O ATOM 408 CB ASP A 27 -3.102 -7.689 0.022 1.00 0.00 C ATOM 409 CG ASP A 27 -3.296 -9.166 -0.248 1.00 0.00 C ATOM 410 OD1 ASP A 27 -4.408 -9.560 -0.648 1.00 0.00 O ATOM 411 OD2 ASP A 27 -2.346 -9.941 -0.038 1.00 0.00 O ATOM 0 H ASP A 27 -3.051 -5.521 1.320 1.00 0.00 H new ATOM 0 HA ASP A 27 -5.143 -7.042 0.008 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -2.920 -7.168 -0.918 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.217 -7.546 0.642 1.00 0.00 H new ATOM 416 N HIS A 28 -5.855 -8.576 1.822 1.00 0.00 N ATOM 417 CA HIS A 28 -6.354 -9.383 2.924 1.00 0.00 C ATOM 418 C HIS A 28 -5.873 -10.824 2.804 1.00 0.00 C ATOM 419 O HIS A 28 -6.252 -11.682 3.597 1.00 0.00 O ATOM 420 CB HIS A 28 -7.882 -9.321 2.982 1.00 0.00 C ATOM 421 CG HIS A 28 -8.397 -8.004 3.483 1.00 0.00 C ATOM 422 ND1 HIS A 28 -8.110 -7.515 4.739 1.00 0.00 N ATOM 423 CD2 HIS A 28 -9.172 -7.063 2.887 1.00 0.00 C ATOM 424 CE1 HIS A 28 -8.688 -6.340 4.898 1.00 0.00 C ATOM 425 NE2 HIS A 28 -9.334 -6.044 3.789 1.00 0.00 N ATOM 0 H HIS A 28 -6.458 -8.562 0.999 1.00 0.00 H new ATOM 0 HA HIS A 28 -5.958 -8.975 3.854 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -8.286 -9.508 1.987 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -8.248 -10.118 3.629 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -9.584 -7.109 1.890 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -8.640 -5.726 5.785 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -9.870 -5.191 3.627 1.00 0.00 H new ATOM 434 N ASN A 29 -5.038 -11.086 1.803 1.00 0.00 N ATOM 435 CA ASN A 29 -4.440 -12.401 1.636 1.00 0.00 C ATOM 436 C ASN A 29 -3.126 -12.478 2.400 1.00 0.00 C ATOM 437 O ASN A 29 -2.924 -13.356 3.240 1.00 0.00 O ATOM 438 CB ASN A 29 -4.181 -12.685 0.158 1.00 0.00 C ATOM 439 CG ASN A 29 -5.455 -12.812 -0.650 1.00 0.00 C ATOM 440 OD1 ASN A 29 -6.104 -13.858 -0.650 1.00 0.00 O ATOM 441 ND2 ASN A 29 -5.816 -11.746 -1.348 1.00 0.00 N ATOM 0 H ASN A 29 -4.762 -10.404 1.097 1.00 0.00 H new ATOM 0 HA ASN A 29 -5.133 -13.146 2.027 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.571 -11.884 -0.259 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.605 -13.606 0.066 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.663 -11.771 -1.916 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.247 -10.900 -1.318 1.00 0.00 H new ATOM 448 N THR A 30 -2.229 -11.551 2.097 1.00 0.00 N ATOM 449 CA THR A 30 -0.922 -11.506 2.734 1.00 0.00 C ATOM 450 C THR A 30 -0.914 -10.546 3.922 1.00 0.00 C ATOM 451 O THR A 30 0.034 -10.533 4.709 1.00 0.00 O ATOM 452 CB THR A 30 0.161 -11.076 1.724 1.00 0.00 C ATOM 453 OG1 THR A 30 -0.131 -9.765 1.218 1.00 0.00 O ATOM 454 CG2 THR A 30 0.232 -12.059 0.567 1.00 0.00 C ATOM 0 H THR A 30 -2.385 -10.815 1.408 1.00 0.00 H new ATOM 0 HA THR A 30 -0.703 -12.511 3.095 1.00 0.00 H new ATOM 0 HB THR A 30 1.122 -11.062 2.237 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.724 -9.839 0.441 1.00 0.00 H new ATOM 0 HG21 THR A 30 1.002 -11.739 -0.135 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.477 -13.051 0.947 1.00 0.00 H new ATOM 0 HG23 THR A 30 -0.732 -12.093 0.059 1.00 0.00 H new ATOM 462 N LYS A 31 -1.978 -9.748 4.038 1.00 0.00 N ATOM 463 CA LYS A 31 -2.118 -8.761 5.114 1.00 0.00 C ATOM 464 C LYS A 31 -1.059 -7.667 4.992 1.00 0.00 C ATOM 465 O LYS A 31 -0.438 -7.265 5.981 1.00 0.00 O ATOM 466 CB LYS A 31 -2.039 -9.424 6.493 1.00 0.00 C ATOM 467 CG LYS A 31 -3.250 -10.274 6.835 1.00 0.00 C ATOM 468 CD LYS A 31 -2.868 -11.478 7.680 1.00 0.00 C ATOM 469 CE LYS A 31 -2.511 -11.072 9.103 1.00 0.00 C ATOM 470 NZ LYS A 31 -1.042 -10.966 9.308 1.00 0.00 N ATOM 0 H LYS A 31 -2.766 -9.767 3.391 1.00 0.00 H new ATOM 0 HA LYS A 31 -3.103 -8.305 5.013 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -1.146 -10.047 6.535 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.924 -8.650 7.252 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -3.980 -9.669 7.372 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -3.730 -10.611 5.916 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.696 -12.187 7.700 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -2.021 -11.990 7.223 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -2.978 -10.114 9.333 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.921 -11.802 9.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.848 -10.687 10.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -0.597 -11.886 9.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -0.652 -10.250 8.662 1.00 0.00 H new ATOM 484 N THR A 32 -0.866 -7.186 3.774 1.00 0.00 N ATOM 485 CA THR A 32 0.117 -6.145 3.510 1.00 0.00 C ATOM 486 C THR A 32 -0.563 -4.859 3.042 1.00 0.00 C ATOM 487 O THR A 32 -1.670 -4.892 2.502 1.00 0.00 O ATOM 488 CB THR A 32 1.139 -6.597 2.449 1.00 0.00 C ATOM 489 OG1 THR A 32 1.350 -8.013 2.547 1.00 0.00 O ATOM 490 CG2 THR A 32 2.468 -5.877 2.618 1.00 0.00 C ATOM 0 H THR A 32 -1.378 -7.500 2.950 1.00 0.00 H new ATOM 0 HA THR A 32 0.642 -5.953 4.446 1.00 0.00 H new ATOM 0 HB THR A 32 0.735 -6.348 1.468 1.00 0.00 H new ATOM 0 HG1 THR A 32 0.863 -8.467 1.828 1.00 0.00 H new ATOM 0 HG21 THR A 32 3.167 -6.219 1.854 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.315 -4.803 2.516 1.00 0.00 H new ATOM 0 HG23 THR A 32 2.876 -6.093 3.605 1.00 0.00 H new ATOM 498 N THR A 33 0.112 -3.740 3.251 1.00 0.00 N ATOM 499 CA THR A 33 -0.410 -2.435 2.875 1.00 0.00 C ATOM 500 C THR A 33 0.529 -1.755 1.881 1.00 0.00 C ATOM 501 O THR A 33 1.687 -1.481 2.199 1.00 0.00 O ATOM 502 CB THR A 33 -0.570 -1.531 4.114 1.00 0.00 C ATOM 503 OG1 THR A 33 0.091 -2.128 5.242 1.00 0.00 O ATOM 504 CG2 THR A 33 -2.034 -1.305 4.442 1.00 0.00 C ATOM 0 H THR A 33 1.035 -3.710 3.685 1.00 0.00 H new ATOM 0 HA THR A 33 -1.386 -2.586 2.414 1.00 0.00 H new ATOM 0 HB THR A 33 -0.116 -0.566 3.890 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.012 -1.549 6.026 1.00 0.00 H new ATOM 0 HG21 THR A 33 -2.115 -0.664 5.320 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.527 -0.826 3.596 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.513 -2.263 4.646 1.00 0.00 H new ATOM 512 N THR A 34 0.044 -1.520 0.675 1.00 0.00 N ATOM 513 CA THR A 34 0.839 -0.851 -0.339 1.00 0.00 C ATOM 514 C THR A 34 0.105 0.381 -0.868 1.00 0.00 C ATOM 515 O THR A 34 -1.119 0.417 -0.874 1.00 0.00 O ATOM 516 CB THR A 34 1.179 -1.812 -1.505 1.00 0.00 C ATOM 517 OG1 THR A 34 2.232 -1.266 -2.308 1.00 0.00 O ATOM 518 CG2 THR A 34 -0.041 -2.089 -2.377 1.00 0.00 C ATOM 0 H THR A 34 -0.895 -1.782 0.374 1.00 0.00 H new ATOM 0 HA THR A 34 1.773 -0.533 0.124 1.00 0.00 H new ATOM 0 HB THR A 34 1.506 -2.756 -1.068 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.439 -1.884 -3.040 1.00 0.00 H new ATOM 0 HG21 THR A 34 0.235 -2.767 -3.185 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.824 -2.546 -1.772 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.407 -1.153 -2.798 1.00 0.00 H new ATOM 526 N TRP A 35 0.853 1.397 -1.280 1.00 0.00 N ATOM 527 CA TRP A 35 0.249 2.569 -1.909 1.00 0.00 C ATOM 528 C TRP A 35 0.204 2.376 -3.414 1.00 0.00 C ATOM 529 O TRP A 35 -0.562 3.024 -4.124 1.00 0.00 O ATOM 530 CB TRP A 35 1.036 3.844 -1.614 1.00 0.00 C ATOM 531 CG TRP A 35 1.363 4.064 -0.173 1.00 0.00 C ATOM 532 CD1 TRP A 35 2.506 3.693 0.462 1.00 0.00 C ATOM 533 CD2 TRP A 35 0.553 4.729 0.802 1.00 0.00 C ATOM 534 NE1 TRP A 35 2.464 4.090 1.774 1.00 0.00 N ATOM 535 CE2 TRP A 35 1.274 4.732 2.008 1.00 0.00 C ATOM 536 CE3 TRP A 35 -0.710 5.332 0.769 1.00 0.00 C ATOM 537 CZ2 TRP A 35 0.770 5.309 3.172 1.00 0.00 C ATOM 538 CZ3 TRP A 35 -1.206 5.898 1.921 1.00 0.00 C ATOM 539 CH2 TRP A 35 -0.467 5.890 3.107 1.00 0.00 C ATOM 0 H TRP A 35 1.868 1.436 -1.192 1.00 0.00 H new ATOM 0 HA TRP A 35 -0.755 2.675 -1.498 1.00 0.00 H new ATOM 0 HB2 TRP A 35 1.966 3.819 -2.182 1.00 0.00 H new ATOM 0 HB3 TRP A 35 0.464 4.698 -1.976 1.00 0.00 H new ATOM 0 HD1 TRP A 35 3.327 3.163 0.001 1.00 0.00 H new ATOM 0 HE1 TRP A 35 3.198 3.933 2.464 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -1.285 5.353 -0.145 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 1.335 5.298 4.092 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -2.184 6.357 1.908 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -0.881 6.352 3.991 1.00 0.00 H new ATOM 550 N GLU A 36 1.039 1.472 -3.886 1.00 0.00 N ATOM 551 CA GLU A 36 1.242 1.277 -5.305 1.00 0.00 C ATOM 552 C GLU A 36 0.247 0.265 -5.858 1.00 0.00 C ATOM 553 O GLU A 36 0.329 -0.926 -5.552 1.00 0.00 O ATOM 554 CB GLU A 36 2.680 0.819 -5.557 1.00 0.00 C ATOM 555 CG GLU A 36 3.660 1.287 -4.485 1.00 0.00 C ATOM 556 CD GLU A 36 4.624 2.340 -4.991 1.00 0.00 C ATOM 557 OE1 GLU A 36 4.163 3.412 -5.431 1.00 0.00 O ATOM 558 OE2 GLU A 36 5.851 2.103 -4.943 1.00 0.00 O ATOM 0 H GLU A 36 1.595 0.853 -3.296 1.00 0.00 H new ATOM 0 HA GLU A 36 1.075 2.222 -5.822 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.703 -0.269 -5.610 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.008 1.192 -6.527 1.00 0.00 H new ATOM 0 HG2 GLU A 36 3.102 1.688 -3.639 1.00 0.00 H new ATOM 0 HG3 GLU A 36 4.225 0.431 -4.117 1.00 0.00 H new ATOM 565 N ASP A 37 -0.704 0.759 -6.644 1.00 0.00 N ATOM 566 CA ASP A 37 -1.708 -0.083 -7.296 1.00 0.00 C ATOM 567 C ASP A 37 -1.068 -1.276 -8.012 1.00 0.00 C ATOM 568 O ASP A 37 -0.180 -1.111 -8.851 1.00 0.00 O ATOM 569 CB ASP A 37 -2.518 0.752 -8.292 1.00 0.00 C ATOM 570 CG ASP A 37 -3.229 -0.100 -9.324 1.00 0.00 C ATOM 571 OD1 ASP A 37 -3.920 -1.063 -8.933 1.00 0.00 O ATOM 572 OD2 ASP A 37 -3.089 0.186 -10.531 1.00 0.00 O ATOM 0 H ASP A 37 -0.803 1.753 -6.849 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.369 -0.476 -6.523 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -3.252 1.347 -7.749 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -1.853 1.451 -8.799 1.00 0.00 H new ATOM 577 N PRO A 38 -1.510 -2.497 -7.680 1.00 0.00 N ATOM 578 CA PRO A 38 -0.988 -3.721 -8.288 1.00 0.00 C ATOM 579 C PRO A 38 -1.444 -3.913 -9.738 1.00 0.00 C ATOM 580 O PRO A 38 -0.940 -4.791 -10.439 1.00 0.00 O ATOM 581 CB PRO A 38 -1.556 -4.833 -7.401 1.00 0.00 C ATOM 582 CG PRO A 38 -2.789 -4.252 -6.799 1.00 0.00 C ATOM 583 CD PRO A 38 -2.535 -2.777 -6.659 1.00 0.00 C ATOM 0 HA PRO A 38 0.101 -3.705 -8.339 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -1.784 -5.725 -7.984 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.842 -5.128 -6.632 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -3.656 -4.439 -7.432 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -2.999 -4.704 -5.830 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -3.441 -2.197 -6.833 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -2.182 -2.525 -5.659 1.00 0.00 H new ATOM 591 N ARG A 39 -2.401 -3.107 -10.189 1.00 0.00 N ATOM 592 CA ARG A 39 -2.864 -3.177 -11.573 1.00 0.00 C ATOM 593 C ARG A 39 -1.873 -2.497 -12.514 1.00 0.00 C ATOM 594 O ARG A 39 -2.034 -2.538 -13.735 1.00 0.00 O ATOM 595 CB ARG A 39 -4.250 -2.548 -11.716 1.00 0.00 C ATOM 596 CG ARG A 39 -5.268 -3.095 -10.729 1.00 0.00 C ATOM 597 CD ARG A 39 -5.778 -4.461 -11.149 1.00 0.00 C ATOM 598 NE ARG A 39 -4.748 -5.498 -11.046 1.00 0.00 N ATOM 599 CZ ARG A 39 -4.840 -6.697 -11.626 1.00 0.00 C ATOM 600 NH1 ARG A 39 -5.949 -7.047 -12.263 1.00 0.00 N ATOM 601 NH2 ARG A 39 -3.827 -7.552 -11.554 1.00 0.00 N ATOM 0 H ARG A 39 -2.869 -2.401 -9.621 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.933 -4.229 -11.849 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -4.167 -1.470 -11.580 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -4.613 -2.714 -12.730 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -4.815 -3.164 -9.740 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -6.106 -2.402 -10.649 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -6.629 -4.735 -10.526 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -6.138 -4.411 -12.177 1.00 0.00 H new ATOM 0 HE ARG A 39 -3.912 -5.292 -10.499 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -6.736 -6.399 -12.311 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -6.016 -7.964 -12.705 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -2.976 -7.293 -11.055 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -3.900 -8.467 -11.998 1.00 0.00 H new ATOM 615 N LEU A 40 -0.854 -1.869 -11.937 1.00 0.00 N ATOM 616 CA LEU A 40 0.246 -1.316 -12.719 1.00 0.00 C ATOM 617 C LEU A 40 1.155 -2.437 -13.212 1.00 0.00 C ATOM 618 O LEU A 40 2.004 -2.234 -14.079 1.00 0.00 O ATOM 619 CB LEU A 40 1.056 -0.318 -11.887 1.00 0.00 C ATOM 620 CG LEU A 40 0.260 0.860 -11.326 1.00 0.00 C ATOM 621 CD1 LEU A 40 1.092 1.618 -10.306 1.00 0.00 C ATOM 622 CD2 LEU A 40 -0.185 1.790 -12.444 1.00 0.00 C ATOM 0 H LEU A 40 -0.767 -1.730 -10.930 1.00 0.00 H new ATOM 0 HA LEU A 40 -0.175 -0.792 -13.577 1.00 0.00 H new ATOM 0 HB2 LEU A 40 1.517 -0.852 -11.056 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.865 0.072 -12.504 1.00 0.00 H new ATOM 0 HG LEU A 40 -0.630 0.470 -10.832 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.514 2.455 -9.914 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.363 0.950 -9.489 1.00 0.00 H new ATOM 0 HD13 LEU A 40 1.997 1.994 -10.782 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -0.750 2.621 -12.022 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.690 2.174 -12.968 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -0.815 1.242 -13.144 1.00 0.00 H new ATOM 634 N LYS A 41 0.968 -3.619 -12.643 1.00 0.00 N ATOM 635 CA LYS A 41 1.725 -4.795 -13.042 1.00 0.00 C ATOM 636 C LYS A 41 0.896 -5.657 -13.990 1.00 0.00 C ATOM 637 O LYS A 41 -0.013 -5.114 -14.650 1.00 0.00 O ATOM 638 CB LYS A 41 2.126 -5.617 -11.813 1.00 0.00 C ATOM 639 CG LYS A 41 2.420 -4.782 -10.575 1.00 0.00 C ATOM 640 CD LYS A 41 3.885 -4.866 -10.183 1.00 0.00 C ATOM 641 CE LYS A 41 4.479 -3.486 -9.967 1.00 0.00 C ATOM 642 NZ LYS A 41 5.565 -3.501 -8.954 1.00 0.00 N ATOM 643 OXT LYS A 41 1.140 -6.879 -14.056 1.00 0.00 O ATOM 0 H LYS A 41 0.293 -3.789 -11.898 1.00 0.00 H new ATOM 0 HA LYS A 41 2.628 -4.465 -13.555 1.00 0.00 H new ATOM 0 HB2 LYS A 41 1.325 -6.320 -11.582 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.008 -6.208 -12.057 1.00 0.00 H new ATOM 0 HG2 LYS A 41 2.152 -3.743 -10.764 1.00 0.00 H new ATOM 0 HG3 LYS A 41 1.800 -5.126 -9.747 1.00 0.00 H new ATOM 0 HD2 LYS A 41 3.986 -5.454 -9.271 1.00 0.00 H new ATOM 0 HD3 LYS A 41 4.443 -5.386 -10.962 1.00 0.00 H new ATOM 0 HE2 LYS A 41 4.869 -3.107 -10.912 1.00 0.00 H new ATOM 0 HE3 LYS A 41 3.695 -2.799 -9.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 5.943 -2.539 -8.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 5.188 -3.838 -8.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 6.326 -4.136 -9.270 1.00 0.00 H new TER 657 LYS A 41